1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione

• ChemBase ID: 97527
• Molecular Formular: C10H2F16O2
• Molecular Mass: 458.0961312
• Monoisotopic Mass: 457.97993082
• SMILES: O=C(C(F)(F)F)CC(=O)C(C(C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H2F16O2/c11-4(12,2(27)1-3(28)5(13,14)15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H2
• InChIKey: ZFNFUONJWJUELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione
• IUPAC Traditional name: 1,1,1,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecane-2,4-dione
• Synonyms: 3H,3H-Perfluorodecane-2,4-dione 97%

Database IDs

• CAS Number: 147874-76-8
• MDL Number: MFCD01075275
• PubChem SID: 162084134
• PubChem CID: 2776061

CALCULATED PROPERTIES

• Acid pKa: 1.2017312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.944042
• LogD (pH = 7.4): 2.9123144
• Log P: 6.0960045
• Molar Refractivity: 51.4504 cm^3
• Polarizability: 19.699623 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant